(E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid

C17H26N2O8S — CID 146598319

IUPAC(E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid
SMILESCC(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C(=O)O
InChIInChI=1S/C17H26N2O8S/c1-11(20)27-10-17(2,3)15(25)16(26)19-7-6-12(21)18-8-9-28-14(24)5-4-13(22)23/h4-5,15,25H,6-10H2,1-3H3,(H,18,21)(H,19,26)(H,22,23)/b5-4+
InChIKeyDQUCCDSTTDJFMD-SNAWJCMRSA-N
MW418.47 g/mol
LogP-0.54
Rot. Bonds12

About (E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid

(E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid (PubChem CID 146598319) has the molecular formula C17H26N2O8S and a molecular weight of 418.47 g/mol. Its IUPAC name is (E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid
PubChem CID146598319
Molecular FormulaC17H26N2O8S
Molecular Weight418.47 g/mol
Exact Mass418.14
IUPAC Name(E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid
SMILESCC(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C(=O)O
InChIInChI=1S/C17H26N2O8S/c1-11(20)27-10-17(2,3)15(25)16(26)19-7-6-12(21)18-8-9-28-14(24)5-4-13(22)23/h4-5,15,25H,6-10H2,1-3H3,(H,18,21)(H,19,26)(H,22,23)/b5-4+
InChIKeyDQUCCDSTTDJFMD-SNAWJCMRSA-N
XLogP-0.54
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate
CID 156904698
[(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate
CID 156904694
4-O-[(3R)-3-hydroxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl butanedioate
CID 156904773
[(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium
CID 156904737
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate
CID 177478478
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] 2-chloroethanethioate
CID 11314233
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
CID 146597968
ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide
CID 144975351
[(3R)-4-[[3-(2-hexanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]phosphinic acid
CID 46937147
[3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate
CID 130382457
methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
CID 151349739
S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] decanethioate
CID 85037477

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid (CID 146598319) is (E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid is CC(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid?
The InChIKey is DQUCCDSTTDJFMD-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H26N2O8S/c1-11(20)27-10-17(2,3)15(25)16(26)19-7-6-12(21)18-8-9-28-14(24)5-4-13(22)23/h4-5,15,25H,6-10H2,1-3H3,(H,18,21)(H,19,26)(H,22,23)/b5-4+.
What are the key properties of (E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid?
(E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid has a molecular weight of 418.47 g/mol, XLogP of -0.54, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 146598319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).